FT-IR and Raman spectra and DFT calculations on bis(L-histidinato)nickel(II) monohydrate

Maia, JR; Lima, JA; Freire, PTC; Mendes, J; Nogueira, CES; Teixeira, AMR; de Menezes, AS; Remedios, CMR; Cardoso, LP

Artículos de revistas

Registro en:

Journal Of Molecular Structure. Elsevier Science Bv, v. 1054, n. 143, n. 149, 2013.

0022-2860

1872-8014

WOS:000327921100020

10.1016/j.molstruc.2013.09.042

http://www.repositorio.unicamp.br/jspui/handle/REPOSIP/67240

http://repositorio.unicamp.br/jspui/handle/REPOSIP/67240

http://repositorioslatinoamericanos.uchile.cl/handle/2250/1287814

Autor

Maia, JR

Lima, JA

Freire, PTC

Mendes, J

Nogueira, CES

Teixeira, AMR

de Menezes, AS

Remedios, CMR

Cardoso, LP

Institución

Universidade Estadual de Campinas (Brasil)

Resumen

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

In this work the Fourier transform infrared and the Raman spectra of bis(L-hisidinato)nickel(II) monohydrate were recorded at room temperature. Optimized geometry and vibrational frequencies were obtained by means of Density Functional Theory (DFT). Experimental and theoretical vibrational spectra were compared and a complete analysis of the modes was done in terms of the Potential Energy Distribution (PED). (C) 2013 Elsevier B.V. All rights reserved.

1054

143

149

Brazilian agency FUNCAP

Brazilian agency FAPEMA

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)